flupoxam_CONF105_octanol

Title:	flupoxam_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371904
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF105_octanol
Cl	1.559329	-3.939825	0.133027
F	3.696739	-0.061014	-1.232830
F	3.565267	1.968948	-0.445382
F	4.890346	1.012662	1.870301
F	5.955963	1.012020	-0.001182
F	5.222443	-0.837717	0.811076
O	2.474272	-0.982271	1.159920
O	-7.073283	-0.586754	0.380138
N	-3.037163	-0.263696	-0.105936
N	-4.286548	-0.679004	0.085497
N	-4.241267	1.527794	-0.263567
N	-7.010356	1.641412	-0.031077
C	-1.952134	-1.168657	-0.015458
C	0.189450	-1.742830	0.931654
C	-0.911312	-0.899847	0.858816
C	1.327385	-1.416754	1.860057
C	-3.013935	1.070361	-0.328573
C	-1.935999	-2.301009	-0.811425
C	0.206157	-2.863885	0.103334
C	2.361289	0.324538	0.677229
C	-1.818472	1.862283	-0.622207
C	-0.849888	-3.156842	-0.745091
C	3.619238	0.663364	-0.092200
C	-4.977506	0.427847	-0.014112
C	-0.856813	1.410965	-1.525072
C	-1.662952	3.105712	-0.013414
C	4.947430	0.452302	0.662952
C	0.254723	2.191297	-1.801310
C	-0.545415	3.878468	-0.288592
C	0.417004	3.421553	-1.178442
C	-6.457030	0.437594	0.133005
H	-0.950096	-0.025643	1.497254
H	1.001966	-0.658515	2.581413
H	1.628986	-2.296261	2.429939
H	-2.754187	-2.513761	-1.486498
H	1.517295	0.452262	-0.013643
H	2.226473	1.051617	1.487583
H	-0.824293	-4.042132	-1.365442
H	-0.978133	0.461583	-2.030816
H	-2.410748	3.462699	0.683170
H	0.993409	1.837053	-2.508363
H	-0.426402	4.838979	0.195426
H	1.286776	4.028256	-1.394109
H	-6.452373	2.453053	-0.241117
H	-8.008504	1.754549	0.048693

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.729047
F2	C23	1.353428
F3	C23	1.353588
F4	C27	1.332274
F5	C27	1.330976
F6	C27	1.327299
O7	C16	1.412203
O7	C20	1.397679
O8	C31	1.220709
N9	C13	1.415778
N9	N10	1.330447
N9	C17	1.352706
N10	C24	1.308611
N11	C17	1.311417
N11	C24	1.346907
N12	C31	1.335017
N12	H44	1.007086
N12	H45	1.007702
C13	C15	1.385613
C13	C18	1.384213
C14	C16	1.504378
C14	C19	1.393972
C14	C15	1.388381
C15	H32	1.083208
C16	H34	1.090533
C16	H33	1.095983
C17	C21	1.463726
C18	C22	1.384373
C18	H35	1.081859
C19	C22	1.385958
C20	H36	1.098155
C20	C23	1.513030
C20	H37	1.097038
C21	C25	1.394145
C21	C26	1.393173
C22	H38	1.081309
C23	C27	1.542367
C24	C31	1.486852
C25	H39	1.082507
C25	C28	1.385907
C26	C29	1.386277
C26	H40	1.082528
C28	H41	1.082160
C28	C30	1.388463
C29	C30	1.388112
C29	H42	1.082136
C30	H43	1.082176

Solvation input


CPCM Dielectric	-0.04625238Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57661915	Eh
Nuclear Repulsion	3356.67229463	Eh
Electronic Energy	-5418.24891378	Eh
One Electron Energy	-9510.10792032	Eh
Two Electron Energy	4091.85900654	Eh
Potential Energy	-4116.46653863	Eh
Kinetic Energy	2054.88991948	Eh
Virial Ratio	2.00325404
Dispersion correction	-0.025681243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.31871	37.92822	0.60951
y	12.47478	-10.21186	2.26292
z	-1.46640	1.46924	0.00285
μ [Debye]			5.95689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57661915	Eh
Final Single Point Energy	-2061.60230039
CPCM Dielectric	-0.04625238	Eh
Nuclear Repulsion	3356.67229463	Eh
Dispersion correction	-0.025681243	Eh

Report data

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